methyl 5-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 314692
• Molecular Formular: C13H15F4N3O4
• Molecular Mass: 353.2695128
• Monoisotopic Mass: 353.09986886
• SMILES: c1(nn2c(c1)CN(C(=O)COCC(C(F)F)(F)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C13H15F4N3O4/c1-23-11(22)9-4-8-5-19(2-3-20(8)18-9)10(21)6-24-7-13(16,17)12(14)15/h4,12H,2-3,5-7H2,1H3
• InChIKey: QWYDYOWKPQWTOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-[(2,2,3,3-tetrafluoropropoxy)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.741402
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.50005716
• LogD (pH = 7.4): 0.50005734
• Log P: 0.50005734
• Molar Refractivity: 83.0189 cm^3
• Polarizability: 27.06681 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.68
• LOG S: -2.35
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6